PrSn6(IrRu)2

High-Entropy Materials HEA

MP-ID: mp-3252458 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

PrSn6(IrRu)2

MP-ID

mp-3252458

Elements

Sites

Density

10.0851

g/cm³

Volume

237.06

Å³

Cell a

6.9786

Cell b

6.8894

Cell c

6.8894

α Angle

89.94

β Angle

119.61

γ Angle

119.61

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.63	5.6713	48.3	(1,0,-1)
18.20	4.8741	42.7	(1,-1,-1)
18.22	4.8691	28.4	(0,1,-1)
25.54	3.4883	23.6	(2,-1,-1)
25.55	3.4864	21.8	(1,1,-1)
25.86	3.4447	17.8	(1,0,-2)
29.80	2.9979	84.4	(2,0,-1)
30.35	2.9453	10.4	(2,-2,-1)
30.35	2.9453	31.3	(2,-1,-2)
30.37	2.9431	18.8	(0,2,-1)
30.37	2.9431	18.8	(1,1,-2)
31.55	2.8357	74.4	(2,0,-2)
35.96	2.4972	35.8	(2,0,0)
36.88	2.4370	8.2	(2,-2,-2)
36.92	2.4345	46.1	(0,2,-2)
39.85	2.2619	77.1	(3,-1,-2)
39.85	2.2619	25.7	(0,1,2)
39.87	2.2609	100.0	(2,1,-2)
39.87	2.2609	33.3	(1,-1,2)
40.30	2.2381	52.6	(2,0,-3)
40.30	2.2381	17.5	(1,0,-3)
40.59	2.2225	13.8	(3,-1,-1)
40.60	2.2220	23.9	(2,1,-1)
41.22	2.1902	26.1	(3,-2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.46067

eV/atom

Energy/atom

-30.77420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.7742

eV/atom

Volume/atom

21.55

Å³

c/a Ratio

0.9872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.545

Element Family

PostTransition-Noble

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

2.0251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2888

smaller = more stable mixing

VEC

5.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.512

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252458

Reference Citation

The crystal structure and related material properties of PrSn6(IrRu)2 were obtained from the Materials Project database (MP-ID: mp-3252458, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PrSn6(IrRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97859598
_cell_length_b   6.88943377
_cell_length_c   6.88943279
_cell_angle_alpha   89.94096659
_cell_angle_beta   119.61176414
_cell_angle_gamma   119.61176216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSn6(IrRu)2
_chemical_formula_sum   'Pr1 Sn6 Ir2 Ru2'
_cell_volume   237.05631279
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pr  Pr0  1  0.00000000  0.00291685  0.00291685  1.0
  Sn  Sn1  1  0.65849270  0.12722560  0.12722560  1.0
  Sn  Sn2  1  0.34150730  0.46873390  0.46873390  1.0
  Sn  Sn3  1  1.00000000  0.87472560  0.53141620  1.0
  Sn  Sn4  1  1.00000000  0.53141620  0.87472560  1.0
  Sn  Sn5  1  0.50000000  0.49401173  0.99401173  1.0
  Sn  Sn6  1  0.50000000  0.99401173  0.49401173  1.0
  Ir  Ir7  1  0.36841478  0.76445796  0.76445796  1.0
  Ir  Ir8  1  0.63158522  0.39604318  0.39604318  1.0
  Ru  Ru9  1  1.00000000  0.25239223  0.59406601  1.0
  Ru  Ru10  1  1.00000000  0.59406601  0.25239223  1.0

Get direct link